N-[1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine

C17H17F5N4O — CID 172881664

IUPACN-[1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)Oc1ccccc1CN1CCC(Nc2cc(C(F)(F)F)ncn2)C1
InChIInChI=1S/C17H17F5N4O/c18-16(19)27-13-4-2-1-3-11(13)8-26-6-5-12(9-26)25-15-7-14(17(20,21)22)23-10-24-15/h1-4,7,10,12,16H,5-6,8-9H2,(H,23,24,25)
InChIKeyMVXQFMXGOMXGQA-UHFFFAOYSA-N
MW388.34 g/mol
LogP3.78
Rot. Bonds6

About N-[1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine

N-[1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 172881664) has the molecular formula C17H17F5N4O and a molecular weight of 388.34 g/mol. Its IUPAC name is N-[1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID172881664
Molecular FormulaC17H17F5N4O
Molecular Weight388.34 g/mol
Exact Mass388.13
IUPAC NameN-[1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)Oc1ccccc1CN1CCC(Nc2cc(C(F)(F)F)ncn2)C1
InChIInChI=1S/C17H17F5N4O/c18-16(19)27-13-4-2-1-3-11(13)8-26-6-5-12(9-26)25-15-7-14(17(20,21)22)23-10-24-15/h1-4,7,10,12,16H,5-6,8-9H2,(H,23,24,25)
InChIKeyMVXQFMXGOMXGQA-UHFFFAOYSA-N
XLogP3.78
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[[2-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 172892926
N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 171996026
N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 171998614
N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 171326775
N-[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 171995859
4-N,4-N-dimethyl-6-N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrimidine-4,6-diamine
CID 171998479
N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 172893141
N-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine
CID 171995465
N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 126876394
N-[1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-6-methylpyrimidin-4-amine
CID 172891872
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 48955806
N-[1-(1,3,4-oxadiazol-2-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 126889764

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 172881664) is N-[1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine is FC(F)Oc1ccccc1CN1CCC(Nc2cc(C(F)(F)F)ncn2)C1.
What is the InChIKey of N-[1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is MVXQFMXGOMXGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5N4O/c18-16(19)27-13-4-2-1-3-11(13)8-26-6-5-12(9-26)25-15-7-14(17(20,21)22)23-10-24-15/h1-4,7,10,12,16H,5-6,8-9H2,(H,23,24,25).
What are the key properties of N-[1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
N-[1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 388.34 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 172881664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).